| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1ccc(c(c1)C)C)NC(=O)[C@@H]2CCC[NH+](C2)Cc3nc(no3)c4ccc(cc4)C |
| Molar mass | 447.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29807 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.630283 |
| InChI | InChI=1/C27H35N4O2/c1-5-24(22-13-10-19(3)20(4)15-22)28-27(32)23-7-6-14-31(16-23)17-25-29-26(30-33-25)21-11-8-18(2)9-12-21/h8-13,15,23-24,31H,5-7,14,16-17H2,1-4H3,(H,28,32)/t23-,24-/m1/s1/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1409.529149 |
| Input SMILES | CC[C@H](c1ccc(c(c1)C)C)NC(=O)[C@@H]1CCC[NH+](C1)Cc1onc(n1)c1ccc(cc1)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C27H35N4O2/c1-5-24(22-13-10-19(3)20(4)15-22)28-27(32)23-7-6-14-31(16-23)17-25-29-26(30-33-25)21-11-8-18(2)9-12-21/h8-13,15,23-24,31H,5-7,14,16-17H2,1-4H3,(H,28,32)/t23-,24-/m1/s1 |
| Total Energy | -1409.498542 |
| Entropy | 3.399061D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1409.497598 |
| Standard InChI Key | InChIKey=HMXMUOBOVWFBSY-DNQXCXABSA-N |
| Final Isomeric SMILES | CC[C@@H](NC(=O)[C@@H]1CCC[NH](C[C]2[N][C]([N]O2)[C]3[CH][CH][C](C)[CH][CH]3)C1)[C]4[CH][CH][C](C)[C](C)[CH]4 |
| SMILES | CC[C@H]([C]1[CH][CH][C]([C]([CH]1)C)C)[NH][C](=O)[C@@H]1CCC[NH](C1)C[C]1[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1409.598941 |
| Thermal correction to Energy | 0.66089 |
| Thermal correction to Enthalpy | 0.661834 |
| Thermal correction to Gibbs energy | 0.560491 |
